3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid

• ChemBase ID: 228837
• Molecular Formular: C14H19NO6
• Molecular Mass: 297.30376
• Monoisotopic Mass: 297.12123733
• SMILES: C1(=C(NC(=C(C1C(=O)O)C(=O)OCC)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1C(=O)O)C(=O)OCC)C
• InChI: InChI=1S/C14H19NO6/c1-5-20-13(18)9-7(3)15-8(4)10(11(9)12(16)17)14(19)21-6-2/h11,15H,5-6H2,1-4H3,(H,16,17)
• InChIKey: USGQSNVLGQWBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
• Synonyms: 2,6-Dimethyl-1,4-dihydro-pyridine-3,4,5-tricarboxylic acid 3,5-diethyl ester

Database IDs

• CAS Number: 19350-66-4
• MDL Number: MFCD00417306
• PubChem SID: 164284747
• PubChem CID: 168683

CALCULATED PROPERTIES

• Acid pKa: 3.7456126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1398666
• LogD (pH = 7.4): -2.7176342
• Log P: -0.7398525
• Molar Refractivity: 75.9335 cm^3
• Polarizability: 28.611897 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%